Crystallography Open Database

Information card for entry 7705069

Preview

Coordinates	7705069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H20.5 Bi2 Cl4 N5.5 O4
Calculated formula	C32 H20.5 Bi2 Cl4 N5.5 O4
SMILES	[Bi]1(Cl)(Cl)(Cl)([n]2cccc3c2c2[n]1cccc2cc3)OC1=[O][Bi]23(Cl)([n]4cccc5c4c4[n]2cccc4cc5)[n]2c1cccc2C(=O)O3.N#CC
Title of publication	Synthesis and photoluminescence of three bismuth(III)-organic compounds bearing heterocyclic N-donor ligands.
Authors of publication	Adcock, Alyssa K.; Ayscue, 3rd, R Lee; Breuer, Leticia M.; Verwiel, Chloe P.; Marwitz, Alexander C.; Bertke, Jeffery A.; Vallet, Valérie; Réal, Florent; Knope, Karah E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	33
Pages of publication	11756 - 11771
a	9.7898 ± 0.0006 Å
b	13.7846 ± 0.0009 Å
c	27.4465 ± 0.0018 Å
α	102.725 ± 0.002°
β	90.442 ± 0.002°
γ	110.737 ± 0.002°
Cell volume	3363.9 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7705069.cif
256075	2020-09-06	cif/ Updating files of 7705069, 7705070, 7705071 Original log message: Adding full bibliography for 7705069--7705071.cif.	7705069.cif
255199	2020-08-08	cif/ Adding structures of 7705069, 7705070, 7705071 via cif-deposit CGI script.	7705069.cif